REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h1i_1_S DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.917 174.900 0.028 0.000 0.946 10 G CA 0.000 45.114 45.100 0.024 0.000 0.502 11 R N 0.066 120.580 120.500 0.023 0.000 2.343 11 R HA 0.167 4.507 4.340 -0.000 0.000 0.202 11 R C 1.882 178.194 176.300 0.020 0.000 1.023 11 R CA 0.401 56.514 56.100 0.022 0.000 1.084 11 R CB -0.369 29.939 30.300 0.014 0.000 0.956 11 R HN 0.329 nan 8.270 nan 0.000 0.478 12 L N 0.686 121.923 121.223 0.024 0.000 1.960 12 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 12 L C 1.952 178.846 176.870 0.041 0.000 1.090 12 L CA 1.652 56.506 54.840 0.024 0.000 0.759 12 L CB -0.373 41.700 42.059 0.024 0.000 0.892 12 L HN 0.187 nan 8.230 nan 0.000 0.436 13 M N -1.399 118.233 119.600 0.053 0.000 2.629 13 M HA -0.136 4.344 4.480 -0.000 0.000 0.257 13 M C 1.323 177.674 176.300 0.086 0.000 1.071 13 M CA 1.350 56.697 55.300 0.078 0.000 1.077 13 M CB -1.475 31.167 32.600 0.071 0.000 1.423 13 M HN 0.391 nan 8.290 nan 0.000 0.508 14 D N 1.970 122.408 120.400 0.063 0.000 2.323 14 D HA -0.057 4.583 4.640 -0.000 0.000 0.209 14 D C 2.075 178.380 176.300 0.007 0.000 0.973 14 D CA 0.724 54.761 54.000 0.062 0.000 0.874 14 D CB 0.312 41.145 40.800 0.056 0.000 0.930 14 D HN 0.654 nan 8.370 nan 0.000 0.521 15 R N -0.601 119.903 120.500 0.006 0.000 2.279 15 R HA 0.220 4.560 4.340 -0.000 0.000 0.195 15 R C 2.202 178.520 176.300 0.031 0.000 0.905 15 R CA 0.002 56.086 56.100 -0.027 0.000 1.044 15 R CB -0.342 29.946 30.300 -0.019 0.000 1.056 15 R HN 0.043 nan 8.270 nan 0.000 0.535 16 I N 1.392 122.021 120.570 0.097 0.000 2.193 16 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 16 I C 2.375 178.669 176.117 0.295 0.000 1.084 16 I CA 1.131 62.574 61.300 0.238 0.000 1.365 16 I CB -0.141 37.987 38.000 0.214 0.000 1.064 16 I HN 0.166 nan 8.210 nan 0.000 0.410 17 R N 0.714 121.331 120.500 0.194 0.000 2.113 17 R HA -0.274 4.066 4.340 -0.000 0.000 0.244 17 R C 2.305 178.714 176.300 0.182 0.000 1.142 17 R CA 1.830 58.078 56.100 0.247 0.000 0.953 17 R CB -0.407 30.065 30.300 0.286 0.000 0.860 17 R HN 0.272 nan 8.270 nan 0.000 0.438 18 K N -0.143 120.093 120.400 -0.273 0.000 2.152 18 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 18 K C 1.810 178.375 176.600 -0.058 0.000 1.048 18 K CA 1.544 57.376 56.287 -0.757 0.000 0.933 18 K CB -0.171 31.876 32.500 -0.754 0.000 0.721 18 K HN 0.210 nan 8.250 nan 0.000 0.447 19 W N 0.515 121.785 121.300 -0.051 0.000 2.424 19 W HA -0.230 4.430 4.660 -0.000 0.000 0.323 19 W C 1.810 178.394 176.519 0.108 0.000 1.175 19 W CA 1.618 58.979 57.345 0.027 0.000 1.312 19 W CB -1.278 28.201 29.460 0.032 0.000 1.186 19 W HN 0.128 nan 8.180 nan 0.000 0.463 20 Y N 0.127 120.222 120.300 -0.342 0.000 2.172 20 Y HA -0.454 4.096 4.550 -0.000 0.000 0.280 20 Y C 2.574 178.280 175.900 -0.323 0.000 1.209 20 Y CA 2.817 60.544 58.100 -0.622 0.000 1.171 20 Y CB -1.164 37.145 38.460 -0.252 0.000 0.965 20 Y HN 0.292 nan 8.280 nan 0.000 0.520 21 Y N 0.772 121.081 120.300 0.015 0.000 2.114 21 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 21 Y C 2.344 178.081 175.900 -0.273 0.000 1.143 21 Y CA 2.026 60.116 58.100 -0.017 0.000 1.135 21 Y CB -0.569 38.067 38.460 0.293 0.000 0.980 21 Y HN 0.119 nan 8.280 nan 0.000 0.499 22 N N 0.511 119.313 118.700 0.171 0.000 2.289 22 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 22 N C 1.790 177.165 175.510 -0.225 0.000 1.016 22 N CA 1.064 54.146 53.050 0.053 0.000 0.872 22 N CB -0.354 38.214 38.487 0.136 0.000 0.973 22 N HN 0.553 nan 8.380 nan 0.000 0.433 23 A N 1.292 123.829 122.820 -0.471 0.000 1.841 23 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 23 A C 2.414 179.650 177.584 -0.580 0.000 1.195 23 A CA 1.731 53.393 52.037 -0.626 0.000 0.611 23 A CB -0.949 17.344 19.000 -1.178 0.000 0.835 23 A HN 0.265 nan 8.150 nan 0.000 0.443 24 A N -1.285 121.106 122.820 -0.714 0.000 1.948 24 A HA 0.188 4.508 4.320 -0.000 0.000 0.220 24 A C 2.256 179.610 177.584 -0.383 0.000 1.177 24 A CA 2.061 53.808 52.037 -0.483 0.000 0.636 24 A CB -1.526 17.297 19.000 -0.295 0.000 0.815 24 A HN 2.091 nan 8.150 nan 0.000 0.449 25 G N -1.369 107.101 108.800 -0.550 0.000 2.258 25 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.274 25 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.274 25 G C 0.467 175.163 174.900 -0.340 0.000 1.021 25 G CA 0.862 45.682 45.100 -0.467 0.000 0.798 25 G HN 1.260 nan 8.290 nan 0.000 0.507 26 F N 0.483 120.280 119.950 -0.255 0.000 2.456 26 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 26 F C 1.955 177.692 175.800 -0.106 0.000 1.104 26 F CA 0.575 58.493 58.000 -0.137 0.000 1.435 26 F CB -0.719 38.169 39.000 -0.188 0.000 1.078 26 F HN 0.274 nan 8.300 nan 0.000 0.546 27 N N 2.024 120.568 118.700 -0.258 0.000 2.519 27 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 27 N C 1.042 176.434 175.510 -0.196 0.000 1.062 27 N CA 0.960 53.983 53.050 -0.044 0.000 0.910 27 N CB -0.533 37.972 38.487 0.030 0.000 0.958 27 N HN 0.480 nan 8.380 nan 0.000 0.445 28 K N -0.665 119.447 120.400 -0.479 0.000 2.432 28 K HA -0.017 4.303 4.320 -0.000 0.000 0.196 28 K C 0.558 176.820 176.600 -0.563 0.000 1.038 28 K CA 0.534 56.212 56.287 -1.015 0.000 0.986 28 K CB -0.023 31.758 32.500 -1.199 0.000 0.782 28 K HN 0.235 nan 8.250 nan 0.000 0.485 29 Y N -0.020 120.148 120.300 -0.220 0.000 2.457 29 Y HA 0.132 4.682 4.550 -0.000 0.000 0.263 29 Y C 1.272 177.146 175.900 -0.043 0.000 1.164 29 Y CA 0.288 58.325 58.100 -0.105 0.000 1.274 29 Y CB 1.015 39.428 38.460 -0.078 0.000 1.097 29 Y HN 0.189 nan 8.280 nan 0.000 0.523 30 G N 0.967 109.834 108.800 0.112 0.000 2.160 30 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 30 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 30 G C -0.299 174.686 174.900 0.141 0.000 1.022 30 G CA -0.048 45.132 45.100 0.134 0.000 0.741 30 G HN 0.237 nan 8.290 nan 0.000 0.508 31 L N 0.368 121.699 121.223 0.181 0.000 2.322 31 L HA 0.651 4.991 4.340 -0.000 0.000 0.279 31 L C 1.016 177.994 176.870 0.180 0.000 1.036 31 L CA -1.264 53.650 54.840 0.124 0.000 0.807 31 L CB 1.257 43.336 42.059 0.034 0.000 1.226 31 L HN 0.037 nan 8.230 nan 0.000 0.433 32 M N 1.594 121.224 119.600 0.051 0.000 2.227 32 M HA 0.240 4.720 4.480 -0.000 0.000 0.316 32 M C 1.192 177.376 176.300 -0.195 0.000 1.144 32 M CA 0.020 55.333 55.300 0.021 0.000 1.121 32 M CB 0.892 33.398 32.600 -0.157 0.000 1.440 32 M HN 0.625 nan 8.290 nan 0.000 0.473 33 R N 1.022 121.467 120.500 -0.091 0.000 2.113 33 R HA -0.216 4.124 4.340 -0.000 0.000 0.231 33 R C 1.039 177.100 176.300 -0.399 0.000 1.129 33 R CA 2.751 58.654 56.100 -0.328 0.000 0.915 33 R CB -0.279 30.030 30.300 0.014 0.000 0.837 33 R HN 0.671 nan 8.270 nan 0.000 0.430 34 D N 0.519 120.725 120.400 -0.322 0.000 2.280 34 D HA -0.168 4.472 4.640 -0.000 0.000 0.206 34 D C 1.418 177.634 176.300 -0.140 0.000 0.988 34 D CA 1.398 55.246 54.000 -0.253 0.000 0.886 34 D CB -0.321 40.256 40.800 -0.372 0.000 0.914 34 D HN 0.340 nan 8.370 nan 0.000 0.473 35 D N -0.800 119.483 120.400 -0.196 0.000 2.144 35 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 35 D C 2.222 178.442 176.300 -0.133 0.000 0.984 35 D CA 1.572 55.550 54.000 -0.037 0.000 0.834 35 D CB -0.383 40.383 40.800 -0.056 0.000 0.955 35 D HN 0.365 nan 8.370 nan 0.000 0.465 36 T N -1.268 113.111 114.554 -0.291 0.000 3.067 36 T HA 0.017 4.367 4.350 -0.000 0.000 0.261 36 T C 1.243 175.854 174.700 -0.149 0.000 1.110 36 T CA -0.212 61.721 62.100 -0.277 0.000 1.113 36 T CB -0.262 68.323 68.868 -0.472 0.000 0.917 36 T HN -0.011 nan 8.240 nan 0.000 0.499 37 L N 2.315 123.469 121.223 -0.114 0.000 2.605 37 L HA 0.006 4.346 4.340 -0.000 0.000 0.296 37 L C 0.450 177.331 176.870 0.018 0.000 1.255 37 L CA -0.345 54.471 54.840 -0.040 0.000 0.879 37 L CB 0.057 42.099 42.059 -0.027 0.000 1.124 37 L HN 0.410 nan 8.230 nan 0.000 0.507 38 Y N 3.663 123.928 120.300 -0.059 0.000 2.402 38 Y HA 0.067 4.617 4.550 -0.000 0.000 0.333 38 Y C 0.402 176.284 175.900 -0.031 0.000 1.076 38 Y CA -1.021 57.050 58.100 -0.048 0.000 1.299 38 Y CB 0.267 38.702 38.460 -0.042 0.000 1.197 38 Y HN 0.507 nan 8.280 nan 0.000 0.517 39 E N 5.925 125.860 120.200 -0.442 0.000 1.896 39 E HA -0.028 4.322 4.350 -0.000 0.000 0.276 39 E C -0.496 175.678 176.600 -0.709 0.000 1.171 39 E CA -0.014 56.112 56.400 -0.457 0.000 1.118 39 E CB -0.418 29.157 29.700 -0.209 0.000 1.077 39 E HN 0.654 nan 8.360 nan 0.000 0.452 40 D N 0.416 120.428 120.400 -0.647 0.000 2.466 40 D HA 0.015 4.655 4.640 -0.000 0.000 0.262 40 D C 0.524 176.695 176.300 -0.216 0.000 1.177 40 D CA -0.620 53.107 54.000 -0.455 0.000 1.035 40 D CB 0.685 41.304 40.800 -0.302 0.000 1.105 40 D HN -0.141 nan 8.370 nan 0.000 0.551 41 D N -0.710 119.612 120.400 -0.129 0.000 2.239 41 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 41 D C 0.984 177.246 176.300 -0.065 0.000 0.993 41 D CA 1.207 55.160 54.000 -0.077 0.000 0.874 41 D CB -0.035 40.739 40.800 -0.044 0.000 0.922 41 D HN 0.383 nan 8.370 nan 0.000 0.464 42 D N -0.551 119.810 120.400 -0.065 0.000 2.154 42 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 42 D C 2.429 178.701 176.300 -0.047 0.000 0.977 42 D CA 0.343 54.318 54.000 -0.042 0.000 0.869 42 D CB -0.525 40.258 40.800 -0.028 0.000 1.022 42 D HN 0.007 nan 8.370 nan 0.000 0.461 43 V N 2.044 121.917 119.914 -0.068 0.000 2.233 43 V HA -0.328 3.792 4.120 -0.000 0.000 0.252 43 V C 2.386 178.442 176.094 -0.064 0.000 1.063 43 V CA 1.911 64.174 62.300 -0.062 0.000 1.032 43 V CB -0.528 31.232 31.823 -0.106 0.000 0.645 43 V HN 0.222 nan 8.190 nan 0.000 0.446 44 K N -0.424 119.922 120.400 -0.089 0.000 2.077 44 K HA -0.343 3.977 4.320 -0.000 0.000 0.213 44 K C 2.176 178.737 176.600 -0.064 0.000 1.051 44 K CA 2.306 58.548 56.287 -0.075 0.000 0.929 44 K CB -0.324 32.128 32.500 -0.080 0.000 0.715 44 K HN 0.539 nan 8.250 nan 0.000 0.451 45 E N 0.790 120.955 120.200 -0.058 0.000 2.047 45 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 45 E C 1.787 178.351 176.600 -0.061 0.000 0.987 45 E CA 1.487 57.855 56.400 -0.055 0.000 0.799 45 E CB -0.236 29.442 29.700 -0.037 0.000 0.752 45 E HN 0.280 nan 8.360 nan 0.000 0.449 46 A N 1.166 123.963 122.820 -0.039 0.000 1.852 46 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 46 A C 2.372 179.878 177.584 -0.129 0.000 1.215 46 A CA 2.108 54.125 52.037 -0.034 0.000 0.641 46 A CB -1.299 17.714 19.000 0.023 0.000 0.838 46 A HN 0.377 nan 8.150 nan 0.000 0.450 47 L N -0.848 120.317 121.223 -0.096 0.000 2.103 47 L HA -0.316 4.024 4.340 -0.000 0.000 0.215 47 L C 2.545 179.300 176.870 -0.192 0.000 1.080 47 L CA 2.170 56.950 54.840 -0.101 0.000 0.764 47 L CB -0.581 41.477 42.059 -0.003 0.000 0.890 47 L HN 0.437 nan 8.230 nan 0.000 0.435 48 K N -0.325 119.964 120.400 -0.185 0.000 2.283 48 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 48 K C 2.119 178.562 176.600 -0.262 0.000 1.048 48 K CA 0.922 57.069 56.287 -0.234 0.000 0.948 48 K CB -0.042 32.365 32.500 -0.155 0.000 0.742 48 K HN 0.337 nan 8.250 nan 0.000 0.458 49 R N 0.450 120.793 120.500 -0.262 0.000 2.240 49 R HA 0.129 4.469 4.340 -0.000 0.000 0.203 49 R C 0.416 176.446 176.300 -0.450 0.000 1.011 49 R CA -0.036 55.897 56.100 -0.278 0.000 1.007 49 R CB -0.008 30.184 30.300 -0.180 0.000 0.911 49 R HN 0.083 nan 8.270 nan 0.000 0.468 50 L N 2.868 123.764 121.223 -0.546 0.000 2.543 50 L HA 0.030 4.370 4.340 -0.000 0.000 0.285 50 L C -1.962 174.738 176.870 -0.284 0.000 1.236 50 L CA -1.320 53.210 54.840 -0.518 0.000 0.871 50 L CB -0.093 41.763 42.059 -0.339 0.000 1.121 50 L HN -0.194 nan 8.230 nan 0.000 0.501 51 P HA 0.011 nan 4.420 nan 0.000 0.271 51 P C 0.489 177.763 177.300 -0.044 0.000 1.218 51 P CA -0.192 62.871 63.100 -0.061 0.000 0.780 51 P CB 0.643 32.349 31.700 0.011 0.000 0.901 52 E N 1.738 121.918 120.200 -0.034 0.000 2.130 52 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 52 E C 0.912 177.548 176.600 0.060 0.000 0.998 52 E CA 2.030 58.436 56.400 0.010 0.000 0.806 52 E CB -0.013 29.686 29.700 -0.002 0.000 0.738 52 E HN 0.567 nan 8.360 nan 0.000 0.459 53 D N 0.634 121.054 120.400 0.035 0.000 2.077 53 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 53 D C 2.060 178.382 176.300 0.037 0.000 0.989 53 D CA 1.004 55.025 54.000 0.036 0.000 0.831 53 D CB -0.853 39.964 40.800 0.029 0.000 0.979 53 D HN 0.241 nan 8.370 nan 0.000 0.449 54 L N -1.116 120.123 121.223 0.026 0.000 2.357 54 L HA -0.209 4.131 4.340 -0.000 0.000 0.220 54 L C 2.224 179.049 176.870 -0.075 0.000 1.123 54 L CA 1.055 55.888 54.840 -0.012 0.000 0.782 54 L CB -0.367 41.681 42.059 -0.018 0.000 0.910 54 L HN 0.160 nan 8.230 nan 0.000 0.442 55 Y N 0.411 120.617 120.300 -0.157 0.000 2.205 55 Y HA -0.076 4.474 4.550 -0.000 0.000 0.292 55 Y C 2.482 178.327 175.900 -0.092 0.000 1.119 55 Y CA 1.136 59.132 58.100 -0.173 0.000 1.117 55 Y CB -0.173 38.193 38.460 -0.158 0.000 1.037 55 Y HN 0.098 nan 8.280 nan 0.000 0.510 56 N N 1.019 119.711 118.700 -0.015 0.000 2.192 56 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 56 N C 1.566 177.034 175.510 -0.070 0.000 1.013 56 N CA 1.854 54.857 53.050 -0.079 0.000 0.863 56 N CB -0.264 38.237 38.487 0.023 0.000 0.990 56 N HN 0.620 nan 8.380 nan 0.000 0.430 57 E N 0.835 121.019 120.200 -0.027 0.000 2.017 57 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 57 E C 2.119 178.743 176.600 0.040 0.000 0.997 57 E CA 0.634 57.061 56.400 0.046 0.000 0.804 57 E CB -0.167 29.569 29.700 0.059 0.000 0.757 57 E HN 0.305 nan 8.360 nan 0.000 0.448 58 R N 0.967 121.424 120.500 -0.071 0.000 2.112 58 R HA -0.265 4.075 4.340 -0.000 0.000 0.242 58 R C 2.360 178.593 176.300 -0.111 0.000 1.137 58 R CA 2.081 58.133 56.100 -0.080 0.000 0.944 58 R CB -0.374 29.758 30.300 -0.280 0.000 0.857 58 R HN 0.159 nan 8.270 nan 0.000 0.435 59 M N 0.094 119.547 119.600 -0.244 0.000 2.115 59 M HA -0.235 4.245 4.480 -0.000 0.000 0.258 59 M C 2.053 178.319 176.300 -0.057 0.000 1.071 59 M CA 2.241 57.413 55.300 -0.213 0.000 1.100 59 M CB -0.664 31.753 32.600 -0.305 0.000 1.292 59 M HN 0.292 nan 8.290 nan 0.000 0.415 60 F N 0.723 120.607 119.950 -0.110 0.000 2.115 60 F HA -0.274 4.253 4.527 -0.000 0.000 0.300 60 F C 2.189 177.975 175.800 -0.024 0.000 1.092 60 F CA 2.000 59.968 58.000 -0.053 0.000 1.245 60 F CB -0.490 38.491 39.000 -0.033 0.000 0.995 60 F HN 0.148 nan 8.300 nan 0.000 0.481 61 R N 0.180 120.609 120.500 -0.119 0.000 2.117 61 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 61 R C 2.295 178.468 176.300 -0.212 0.000 1.143 61 R CA 2.017 58.010 56.100 -0.177 0.000 0.968 61 R CB -0.561 29.748 30.300 0.015 0.000 0.863 61 R HN 0.407 nan 8.270 nan 0.000 0.444 62 I N 0.428 120.900 120.570 -0.164 0.000 2.235 62 I HA -0.221 3.948 4.170 -0.000 0.000 0.241 62 I C 2.460 178.474 176.117 -0.172 0.000 1.085 62 I CA 0.935 62.148 61.300 -0.145 0.000 1.378 62 I CB -0.274 37.657 38.000 -0.116 0.000 1.076 62 I HN 0.068 nan 8.210 nan 0.000 0.415 63 K N 1.037 121.331 120.400 -0.177 0.000 2.442 63 K HA -0.211 4.109 4.320 -0.000 0.000 0.200 63 K C 2.253 178.727 176.600 -0.210 0.000 1.045 63 K CA 1.150 57.350 56.287 -0.146 0.000 0.937 63 K CB 0.037 32.500 32.500 -0.062 0.000 0.757 63 K HN 0.184 nan 8.250 nan 0.000 0.474 64 R N -0.386 119.894 120.500 -0.366 0.000 2.105 64 R HA 0.060 4.400 4.340 -0.000 0.000 0.214 64 R C 2.051 178.267 176.300 -0.140 0.000 1.091 64 R CA 0.909 56.801 56.100 -0.347 0.000 1.007 64 R CB -0.110 29.817 30.300 -0.621 0.000 0.912 64 R HN 0.203 nan 8.270 nan 0.000 0.450 65 A N 1.627 124.380 122.820 -0.110 0.000 1.902 65 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 65 A C 2.223 179.802 177.584 -0.008 0.000 1.181 65 A CA 1.088 53.135 52.037 0.017 0.000 0.623 65 A CB -0.525 18.433 19.000 -0.071 0.000 0.818 65 A HN 0.270 nan 8.150 nan 0.000 0.443 66 L N -0.550 120.626 121.223 -0.077 0.000 1.994 66 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 66 L C 2.553 179.399 176.870 -0.040 0.000 1.071 66 L CA 1.781 56.577 54.840 -0.073 0.000 0.745 66 L CB -0.769 41.243 42.059 -0.078 0.000 0.892 66 L HN 0.494 nan 8.230 nan 0.000 0.431 67 D N 0.524 120.899 120.400 -0.041 0.000 2.172 67 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 67 D C 2.171 178.468 176.300 -0.004 0.000 0.999 67 D CA 1.362 55.347 54.000 -0.025 0.000 0.856 67 D CB 0.150 40.935 40.800 -0.024 0.000 0.934 67 D HN 0.259 nan 8.370 nan 0.000 0.453 68 L N 0.143 121.385 121.223 0.031 0.000 1.925 68 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 68 L C 2.720 179.639 176.870 0.081 0.000 1.082 68 L CA 1.184 56.068 54.840 0.074 0.000 0.764 68 L CB -1.062 41.097 42.059 0.167 0.000 0.887 68 L HN -0.033 nan 8.230 nan 0.000 0.432 69 S N -0.019 115.789 115.700 0.180 0.000 2.453 69 S HA -0.222 4.248 4.470 -0.000 0.000 0.250 69 S C 1.680 176.205 174.600 -0.125 0.000 1.044 69 S CA 2.040 60.286 58.200 0.078 0.000 1.010 69 S CB -0.424 62.758 63.200 -0.029 0.000 0.793 69 S HN 0.390 nan 8.310 nan 0.000 0.493 70 L N -1.151 120.001 121.223 -0.119 0.000 2.375 70 L HA 0.376 4.716 4.340 -0.000 0.000 0.215 70 L C 1.617 178.363 176.870 -0.207 0.000 1.108 70 L CA 1.247 55.978 54.840 -0.182 0.000 0.830 70 L CB -0.265 41.737 42.059 -0.095 0.000 0.959 70 L HN -0.040 nan 8.230 nan 0.000 0.457 71 K N -1.628 118.705 120.400 -0.112 0.000 2.379 71 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 71 K C -0.175 176.463 176.600 0.062 0.000 1.031 71 K CA 0.255 56.527 56.287 -0.026 0.000 1.037 71 K CB 0.024 32.532 32.500 0.012 0.000 0.824 71 K HN 0.294 nan 8.250 nan 0.000 0.516 72 H N -0.006 119.085 119.070 0.035 0.000 2.969 72 H HA -0.123 4.433 4.556 -0.000 0.000 0.269 72 H C -0.393 174.938 175.328 0.005 0.000 1.230 72 H CA 0.603 56.669 56.048 0.031 0.000 1.123 72 H CB -0.902 28.872 29.762 0.019 0.000 1.289 72 H HN 0.119 nan 8.280 nan 0.000 0.364 73 R N 0.088 120.630 120.500 0.070 0.000 2.960 73 R HA 0.786 5.126 4.340 -0.000 0.000 0.249 73 R C 1.109 177.318 176.300 -0.151 0.000 1.192 73 R CA -0.458 55.636 56.100 -0.010 0.000 1.035 73 R CB 1.665 31.970 30.300 0.009 0.000 1.234 73 R HN 0.278 nan 8.270 nan 0.000 0.493 74 I N -2.855 117.613 120.570 -0.171 0.000 3.516 74 I HA 0.528 4.698 4.170 -0.000 0.000 0.307 74 I C -1.014 175.055 176.117 -0.080 0.000 1.157 74 I CA -1.263 59.850 61.300 -0.311 0.000 0.983 74 I CB 1.471 39.209 38.000 -0.435 0.000 1.351 74 I HN 0.208 nan 8.210 nan 0.000 0.484 75 L N 1.690 122.901 121.223 -0.020 0.000 2.350 75 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 75 L C -2.290 174.810 176.870 0.383 0.000 1.099 75 L CA -1.657 53.285 54.840 0.171 0.000 0.808 75 L CB 0.611 42.793 42.059 0.205 0.000 1.149 75 L HN 0.366 nan 8.230 nan 0.000 0.442 76 P HA -0.046 nan 4.420 nan 0.000 0.263 76 P C 0.379 177.633 177.300 -0.077 0.000 1.195 76 P CA -0.116 63.039 63.100 0.091 0.000 0.762 76 P CB 0.498 32.212 31.700 0.024 0.000 0.799 77 K N 4.437 124.542 120.400 -0.492 0.000 2.192 77 K HA -0.356 3.964 4.320 -0.000 0.000 0.214 77 K C 0.919 176.977 176.600 -0.902 0.000 1.046 77 K CA 2.491 57.799 56.287 -1.631 0.000 0.937 77 K CB -0.377 31.421 32.500 -1.170 0.000 0.734 77 K HN 0.362 nan 8.250 nan 0.000 0.473 78 E N 0.646 120.616 120.200 -0.382 0.000 2.086 78 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 78 E C 1.916 178.489 176.600 -0.045 0.000 1.012 78 E CA 2.112 58.409 56.400 -0.172 0.000 0.812 78 E CB -0.120 29.526 29.700 -0.089 0.000 0.743 78 E HN 0.603 nan 8.360 nan 0.000 0.453 79 Q N -0.459 119.371 119.800 0.051 0.000 2.322 79 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 79 Q C -0.398 175.797 176.000 0.326 0.000 0.923 79 Q CA -0.330 55.575 55.803 0.169 0.000 0.949 79 Q CB 0.139 28.974 28.738 0.161 0.000 1.039 79 Q HN 0.209 nan 8.270 nan 0.000 0.496 80 W N 1.005 122.327 121.300 0.037 0.000 2.079 80 W HA 0.113 4.773 4.660 -0.000 0.000 0.354 80 W C 0.375 176.942 176.519 0.080 0.000 1.302 80 W CA -1.239 56.138 57.345 0.053 0.000 1.281 80 W CB 0.152 29.636 29.460 0.041 0.000 1.165 80 W HN -0.257 nan 8.180 nan 0.000 0.603 81 V N 2.972 123.087 119.914 0.335 0.000 2.432 81 V HA 0.146 4.266 4.120 -0.000 0.000 0.275 81 V C 0.209 176.450 176.094 0.244 0.000 1.043 81 V CA -1.056 61.402 62.300 0.265 0.000 0.925 81 V CB 0.428 32.426 31.823 0.292 0.000 0.985 81 V HN 0.267 nan 8.190 nan 0.000 0.466 82 K N 3.974 124.453 120.400 0.132 0.000 2.258 82 K HA 0.226 4.546 4.320 -0.000 0.000 0.284 82 K C 0.608 177.134 176.600 -0.124 0.000 1.051 82 K CA -0.415 55.898 56.287 0.044 0.000 0.923 82 K CB 0.898 33.430 32.500 0.054 0.000 1.046 82 K HN 0.652 nan 8.250 nan 0.000 0.474 83 Y N 3.833 123.821 120.300 -0.521 0.000 2.024 83 Y HA -0.438 4.112 4.550 -0.000 0.000 0.257 83 Y C 2.084 177.772 175.900 -0.354 0.000 1.233 83 Y CA 2.492 60.105 58.100 -0.812 0.000 1.087 83 Y CB 0.119 38.227 38.460 -0.585 0.000 0.905 83 Y HN 0.727 nan 8.280 nan 0.000 0.503 84 E N 0.043 120.239 120.200 -0.006 0.000 2.265 84 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 84 E C 1.223 177.778 176.600 -0.076 0.000 0.996 84 E CA 1.692 58.078 56.400 -0.024 0.000 0.832 84 E CB -0.565 29.187 29.700 0.086 0.000 0.756 84 E HN 0.754 nan 8.360 nan 0.000 0.491 85 E N 1.121 121.283 120.200 -0.063 0.000 2.463 85 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 85 E C 0.064 176.651 176.600 -0.022 0.000 1.041 85 E CA -0.251 56.136 56.400 -0.022 0.000 0.879 85 E CB 0.211 29.922 29.700 0.019 0.000 0.997 85 E HN 0.171 nan 8.360 nan 0.000 0.478 86 D N 2.186 122.541 120.400 -0.076 0.000 2.383 86 D HA -0.004 4.636 4.640 -0.000 0.000 0.252 86 D C -0.408 175.861 176.300 -0.052 0.000 1.166 86 D CA 0.147 54.135 54.000 -0.021 0.000 0.879 86 D CB 0.696 41.511 40.800 0.025 0.000 1.164 86 D HN -0.230 nan 8.370 nan 0.000 0.462 87 K N 5.751 126.125 120.400 -0.044 0.000 2.267 87 K HA 0.247 4.567 4.320 -0.000 0.000 0.282 87 K C -2.064 174.444 176.600 -0.152 0.000 1.078 87 K CA -1.873 54.386 56.287 -0.047 0.000 0.903 87 K CB 1.355 33.876 32.500 0.035 0.000 1.111 87 K HN 0.345 nan 8.250 nan 0.000 0.475 88 P HA 0.023 nan 4.420 nan 0.000 0.231 88 P C 0.301 177.614 177.300 0.022 0.000 1.811 88 P CA -0.326 62.709 63.100 -0.108 0.000 1.051 88 P CB -0.296 31.378 31.700 -0.043 0.000 1.951 89 Y N 0.620 120.965 120.300 0.076 0.000 2.421 89 Y HA -0.014 4.536 4.550 -0.000 0.000 0.292 89 Y C 1.350 177.367 175.900 0.196 0.000 1.136 89 Y CA 0.428 58.599 58.100 0.119 0.000 1.255 89 Y CB -1.269 37.251 38.460 0.099 0.000 0.991 89 Y HN 0.094 nan 8.280 nan 0.000 0.552 90 L N -0.086 121.547 121.223 0.683 0.000 2.577 90 L HA 0.200 4.540 4.340 -0.000 0.000 0.225 90 L C 2.295 179.341 176.870 0.294 0.000 1.053 90 L CA 1.026 56.165 54.840 0.498 0.000 0.866 90 L CB -0.400 41.926 42.059 0.445 0.000 1.132 90 L HN 0.157 nan 8.230 nan 0.000 0.486 91 E N 0.933 121.235 120.200 0.169 0.000 2.119 91 E HA -0.279 4.071 4.350 -0.000 0.000 0.221 91 E C -0.839 175.808 176.600 0.078 0.000 1.062 91 E CA 3.014 59.467 56.400 0.087 0.000 0.894 91 E CB -1.076 28.647 29.700 0.038 0.000 0.785 91 E HN 0.368 nan 8.360 nan 0.000 0.472 92 P HA -0.205 nan 4.420 nan 0.000 0.214 92 P C 1.074 178.361 177.300 -0.023 0.000 1.163 92 P CA 1.886 64.967 63.100 -0.033 0.000 0.883 92 P CB -0.417 31.210 31.700 -0.122 0.000 0.788 93 Y N -0.263 120.057 120.300 0.032 0.000 2.069 93 Y HA -0.233 4.316 4.550 -0.000 0.000 0.278 93 Y C 2.787 178.694 175.900 0.011 0.000 1.175 93 Y CA 1.098 59.209 58.100 0.019 0.000 1.134 93 Y CB -1.430 37.043 38.460 0.022 0.000 0.965 93 Y HN -0.125 nan 8.280 nan 0.000 0.498 94 L N 0.651 121.993 121.223 0.199 0.000 1.956 94 L HA -0.266 4.074 4.340 -0.000 0.000 0.216 94 L C 2.157 179.064 176.870 0.061 0.000 1.073 94 L CA 1.959 56.862 54.840 0.104 0.000 0.762 94 L CB -0.826 41.283 42.059 0.083 0.000 0.889 94 L HN 0.086 nan 8.230 nan 0.000 0.433 95 K N -0.831 119.596 120.400 0.045 0.000 2.107 95 K HA -0.318 4.002 4.320 -0.000 0.000 0.211 95 K C 2.056 178.666 176.600 0.016 0.000 1.049 95 K CA 2.040 58.340 56.287 0.022 0.000 0.927 95 K CB -0.259 32.247 32.500 0.010 0.000 0.714 95 K HN 0.404 nan 8.250 nan 0.000 0.452 96 E N 0.743 120.953 120.200 0.016 0.000 2.017 96 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 96 E C 1.829 178.439 176.600 0.017 0.000 0.997 96 E CA 1.478 57.883 56.400 0.009 0.000 0.804 96 E CB -0.292 29.411 29.700 0.005 0.000 0.757 96 E HN 0.039 nan 8.360 nan 0.000 0.448 97 V N 1.267 121.201 119.914 0.033 0.000 2.222 97 V HA -0.371 3.749 4.120 -0.000 0.000 0.252 97 V C 2.519 178.619 176.094 0.011 0.000 1.060 97 V CA 2.408 64.721 62.300 0.022 0.000 1.027 97 V CB -0.695 31.144 31.823 0.027 0.000 0.644 97 V HN 0.365 nan 8.190 nan 0.000 0.448 98 I N -0.915 119.663 120.570 0.014 0.000 2.113 98 I HA -0.371 3.799 4.170 -0.000 0.000 0.242 98 I C 2.780 178.902 176.117 0.009 0.000 1.064 98 I CA 2.180 63.486 61.300 0.010 0.000 1.320 98 I CB -0.521 37.486 38.000 0.012 0.000 1.028 98 I HN 0.251 nan 8.210 nan 0.000 0.406 99 R N 0.679 121.183 120.500 0.008 0.000 2.097 99 R HA -0.240 4.100 4.340 -0.000 0.000 0.236 99 R C 2.266 178.566 176.300 0.000 0.000 1.135 99 R CA 2.183 58.286 56.100 0.004 0.000 0.934 99 R CB -0.267 30.032 30.300 -0.000 0.000 0.846 99 R HN 0.415 nan 8.270 nan 0.000 0.431 100 E N -0.381 119.815 120.200 -0.007 0.000 2.048 100 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 100 E C 2.146 178.738 176.600 -0.013 0.000 1.021 100 E CA 1.577 57.966 56.400 -0.019 0.000 0.825 100 E CB -0.201 29.487 29.700 -0.021 0.000 0.756 100 E HN 0.247 nan 8.360 nan 0.000 0.454 101 R N 0.697 121.195 120.500 -0.004 0.000 2.122 101 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 101 R C 2.535 178.846 176.300 0.018 0.000 1.129 101 R CA 1.733 57.836 56.100 0.005 0.000 0.925 101 R CB -0.598 29.706 30.300 0.006 0.000 0.850 101 R HN 0.164 nan 8.270 nan 0.000 0.431 102 L N 0.591 121.826 121.223 0.021 0.000 2.151 102 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 102 L C 2.693 179.593 176.870 0.050 0.000 1.084 102 L CA 1.964 56.824 54.840 0.033 0.000 0.764 102 L CB -0.509 41.566 42.059 0.027 0.000 0.891 102 L HN 0.499 nan 8.230 nan 0.000 0.435 103 E N 0.214 120.437 120.200 0.040 0.000 2.028 103 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 103 E C 2.360 179.015 176.600 0.092 0.000 0.984 103 E CA 0.840 57.275 56.400 0.057 0.000 0.800 103 E CB 0.058 29.757 29.700 -0.002 0.000 0.758 103 E HN 0.411 nan 8.360 nan 0.000 0.448 104 R N 0.545 121.068 120.500 0.037 0.000 2.083 104 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 104 R C 2.490 178.868 176.300 0.130 0.000 1.137 104 R CA 1.720 57.853 56.100 0.054 0.000 0.951 104 R CB -0.310 29.995 30.300 0.009 0.000 0.851 104 R HN 0.312 nan 8.270 nan 0.000 0.434 105 E N 0.490 120.743 120.200 0.089 0.000 2.021 105 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 105 E C 2.081 178.744 176.600 0.104 0.000 1.015 105 E CA 1.467 57.917 56.400 0.082 0.000 0.824 105 E CB -0.171 29.561 29.700 0.053 0.000 0.762 105 E HN 0.378 nan 8.360 nan 0.000 0.454 106 A N 1.232 124.118 122.820 0.110 0.000 1.972 106 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 106 A C 1.865 179.532 177.584 0.138 0.000 1.169 106 A CA 0.938 53.036 52.037 0.101 0.000 0.635 106 A CB -0.903 18.152 19.000 0.092 0.000 0.810 106 A HN 0.610 nan 8.150 nan 0.000 0.446 107 W N 1.108 122.408 121.300 0.000 0.000 2.465 107 W HA -0.086 4.574 4.660 -0.000 0.000 0.268 107 W C 0.802 177.321 176.519 -0.000 0.000 1.242 107 W CA 1.471 58.816 57.345 -0.000 0.000 1.248 107 W CB -0.172 29.288 29.460 -0.000 0.000 1.118 107 W HN 0.418 nan 8.180 nan 0.000 0.587 108 N N 0.265 119.067 118.700 0.171 0.000 2.373 108 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 108 N C 1.312 176.827 175.510 0.008 0.000 1.082 108 N CA 0.533 53.634 53.050 0.086 0.000 0.885 108 N CB -0.062 38.492 38.487 0.113 0.000 0.977 108 N HN 0.268 nan 8.380 nan 0.000 0.462 109 K N 0.637 121.038 120.400 0.001 0.000 2.361 109 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 109 K C 1.036 177.604 176.600 -0.054 0.000 1.039 109 K CA 0.276 56.554 56.287 -0.016 0.000 1.001 109 K CB 0.596 33.096 32.500 0.000 0.000 0.795 109 K HN 0.066 nan 8.250 nan 0.000 0.495 110 K N 0.000 120.338 120.400 -0.104 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.193 56.287 -0.156 0.000 0.838 110 K CB 0.000 32.343 32.500 -0.261 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543